Structural characterization of a hybrid terpyridine–pyrazine ligand and its one-dimensional ZnII coordination polymer: a computational approach to conventional and nonconventional inter­molecular inter­actions

Granifo, J.; Gaviño, R.; Suárez, S.; Baggio, R.

doi:10.1107/S2053229619011161

Structural characterization of a hybrid terpyridine–pyrazine ligand and its one-dimensional Zn^II coordination polymer: a computational approach to conventional and nonconventional intermolecular interactions

J. Granifo, R. Gaviño, S. Suárez and R. Baggio

The structures of a new hybrid terpyridine–pyrazine ligand, namely 4′-[4-(pyrazin-2-yl)phenyl]-4,2′:6′,4′′-terpyridine (L2), C₂₅H₁₇N₅, and its one-dimensional coordination polymer catena-poly[[bis(acetylacetonato-κ²O,O′)zinc]-μ-4′-[4-(pyrazin-2-yl-κN⁴)phenyl]-4,2′:6′,4′′-terpyridine-κN¹], [Zn(C₅H₇O₂)₂(C₂₅H₁₇N₅)]_n or [Zn(acac)₂(L2)]_n (Hacac is acetylacetone), are reported. Packing interactions in both crystal structures are analyzed using Hirshfeld surface and enrichment ratio techniques. For the simpler structure of the monomeric ligand, further studies on the interaction hierarchy using the energy framework approach were made. The result was a complete picture of the intermolecular interaction landscape, which revealed some subtle details, for example, that some weak (at first sight negligible) C—H

N interactions in the structure of free L2 play a relevant role in the crystal stabilization.

Keywords: Hirshfeld surface; enrichment ratio; energy framework; interaction strength hierarchy; computational chemistry; terpyridine-pyrazine; crystal structure; one-dimensional coordination polymer.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619011161/fn3323sup1.cif Contains datablocks I, II, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229619011161/fn3323Isup2.hkl Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229619011161/fn3323IIsup3.hkl Contains datablock II
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229619011161/fn3323sup4.pdf NMR spectral data and additional figure

CCDC references: 1946622; 1946621

Computing details top

For both structures, data collection: CrysAlis PRO (Oxford Diffraction, 2009); cell refinement: CrysAlis PRO (Oxford Diffraction, 2009); data reduction: CrysAlis PRO (Oxford Diffraction, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009).

4'-[4-(Pyrazin-2-yl)phenyl]-4,2':6',4''-terpyridine (I) top

Crystal data top

C₂₅H₁₇N₅	Z = 2
M_r = 387.43	F(000) = 404
Triclinic, P1	D_x = 1.352 Mg m⁻³
a = 8.6303 (6) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.4227 (7) Å	Cell parameters from 2364 reflections
c = 11.3529 (5) Å	θ = 3.9–27.8°
α = 74.989 (5)°	µ = 0.08 mm⁻¹
β = 82.851 (4)°	T = 294 K
γ = 75.116 (6)°	Fragment, colourless
V = 951.43 (11) Å³	0.22 × 0.11 × 0.09 mm

Data collection top

Oxford Diffraction Xcalibur Sapphire3 diffractometer	4486 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2739 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.029
ω scans	θ_max = 29.1°, θ_min = 3.1°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009)	h = −11→11
T_min = 0.97, T_max = 1.00	k = −13→14
12519 measured reflections	l = −14→14

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.153	All H-atom parameters refined
S = 1.02	w = 1/[σ²(F_o²) + (0.0624P)² + 0.1108P] where P = (F_o² + 2F_c²)/3
4486 reflections	(Δ/σ)_max < 0.001
339 parameters	Δρ_max = 0.16 e Å⁻³
0 restraints	Δρ_min = −0.18 e Å⁻³

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
N11	0.3582 (2)	0.2120 (2)	0.97296 (15)	0.0646 (5)
N21	0.65087 (18)	0.51687 (15)	0.65842 (12)	0.0394 (4)
N31	0.7744 (3)	0.9733 (2)	0.59642 (17)	0.0752 (6)
N41	0.9814 (2)	0.23309 (19)	−0.20006 (14)	0.0581 (5)
N51	0.81315 (18)	0.11084 (16)	0.00663 (13)	0.0443 (4)
C11	0.3922 (3)	0.1616 (2)	0.8737 (2)	0.0613 (6)
H11	0.357 (3)	0.081 (2)	0.8766 (19)	0.076 (7)*
C21	0.4760 (2)	0.2171 (2)	0.76925 (18)	0.0508 (5)
H21	0.494 (2)	0.174 (2)	0.7010 (18)	0.058 (6)*
C31	0.5319 (2)	0.33131 (18)	0.76423 (14)	0.0390 (4)
C41	0.4962 (3)	0.3851 (2)	0.86631 (17)	0.0535 (5)
H41	0.531 (2)	0.463 (2)	0.8683 (17)	0.052 (6)*
C51	0.4106 (3)	0.3229 (3)	0.96604 (19)	0.0647 (6)
H51	0.388 (3)	0.363 (2)	1.036 (2)	0.078 (7)*
C61	0.6232 (2)	0.39710 (18)	0.65491 (14)	0.0376 (4)
C71	0.6733 (2)	0.34008 (19)	0.55464 (15)	0.0399 (4)
H71	0.655 (2)	0.2540 (19)	0.5577 (15)	0.042 (5)*
C81	0.7504 (2)	0.40931 (18)	0.45196 (15)	0.0372 (4)
C91	0.7784 (2)	0.53337 (18)	0.45720 (15)	0.0390 (4)
H91	0.825 (2)	0.5863 (18)	0.3880 (15)	0.041 (5)*
C101	0.7273 (2)	0.58392 (18)	0.56065 (14)	0.0375 (4)
C111	0.8282 (4)	0.9283 (2)	0.4960 (2)	0.0767 (8)
H111	0.876 (3)	0.991 (3)	0.431 (2)	0.093 (8)*
C121	0.8169 (3)	0.8046 (2)	0.47900 (19)	0.0591 (6)
H121	0.861 (3)	0.781 (2)	0.4044 (19)	0.067 (6)*
C131	0.7466 (2)	0.71864 (18)	0.57131 (15)	0.0397 (4)
C141	0.6920 (3)	0.7646 (2)	0.67618 (17)	0.0511 (5)
H141	0.639 (2)	0.710 (2)	0.7408 (18)	0.062 (6)*
C151	0.7080 (3)	0.8893 (2)	0.6846 (2)	0.0635 (6)
H151	0.667 (3)	0.917 (2)	0.759 (2)	0.075 (7)*
C161	0.7916 (2)	0.35599 (18)	0.33985 (15)	0.0384 (4)
C171	0.9114 (2)	0.3919 (2)	0.25300 (16)	0.0465 (5)
H171	0.978 (2)	0.4490 (18)	0.2681 (15)	0.048 (5)*
C181	0.9422 (3)	0.3455 (2)	0.14672 (17)	0.0497 (5)
H181	1.024 (3)	0.373 (2)	0.0872 (18)	0.070 (6)*
C191	0.8529 (2)	0.26286 (18)	0.12211 (15)	0.0394 (4)
C201	0.7351 (2)	0.2248 (2)	0.20991 (17)	0.0481 (5)
H201	0.671 (2)	0.166 (2)	0.1929 (16)	0.055 (6)*
C211	0.7054 (2)	0.2704 (2)	0.31618 (16)	0.0480 (5)
H211	0.617 (2)	0.2453 (19)	0.3742 (17)	0.055 (5)*
C221	0.8774 (2)	0.21512 (18)	0.00764 (15)	0.0395 (4)
C231	0.9607 (3)	0.2742 (2)	−0.09627 (17)	0.0520 (5)
H231	1.006 (2)	0.351 (2)	−0.0970 (18)	0.064 (6)*
C241	0.9177 (2)	0.1299 (2)	−0.19893 (18)	0.0532 (5)
H241	0.926 (2)	0.098 (2)	−0.2721 (18)	0.062 (6)*
C251	0.8346 (2)	0.0692 (2)	−0.09679 (17)	0.0483 (5)
H251	0.784 (2)	−0.007 (2)	−0.0968 (16)	0.058 (6)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
N11	0.0782 (13)	0.0725 (14)	0.0475 (10)	−0.0358 (11)	0.0171 (9)	−0.0136 (9)
N21	0.0512 (9)	0.0356 (8)	0.0339 (7)	−0.0153 (7)	0.0047 (6)	−0.0111 (6)
N31	0.1163 (17)	0.0588 (13)	0.0665 (12)	−0.0452 (12)	0.0227 (11)	−0.0314 (10)
N41	0.0719 (12)	0.0725 (13)	0.0372 (9)	−0.0271 (10)	0.0100 (8)	−0.0221 (8)
N51	0.0514 (9)	0.0473 (10)	0.0392 (8)	−0.0153 (8)	0.0009 (7)	−0.0172 (7)
C11	0.0745 (15)	0.0583 (15)	0.0578 (13)	−0.0347 (13)	0.0142 (11)	−0.0152 (11)
C21	0.0640 (13)	0.0493 (12)	0.0438 (11)	−0.0227 (10)	0.0108 (9)	−0.0166 (9)
C31	0.0465 (10)	0.0377 (10)	0.0322 (9)	−0.0118 (8)	0.0005 (7)	−0.0069 (7)
C41	0.0785 (15)	0.0516 (13)	0.0379 (10)	−0.0289 (12)	0.0090 (9)	−0.0157 (9)
C51	0.0894 (17)	0.0730 (16)	0.0394 (11)	−0.0347 (14)	0.0151 (11)	−0.0203 (11)
C61	0.0459 (10)	0.0354 (10)	0.0315 (8)	−0.0105 (8)	0.0016 (7)	−0.0086 (7)
C71	0.0545 (11)	0.0336 (10)	0.0352 (9)	−0.0156 (9)	0.0034 (8)	−0.0120 (8)
C81	0.0444 (10)	0.0358 (10)	0.0330 (9)	−0.0097 (8)	0.0008 (7)	−0.0122 (7)
C91	0.0484 (10)	0.0394 (10)	0.0307 (9)	−0.0149 (9)	0.0042 (8)	−0.0094 (8)
C101	0.0445 (10)	0.0380 (10)	0.0326 (8)	−0.0133 (8)	0.0019 (7)	−0.0111 (7)
C111	0.125 (2)	0.0575 (15)	0.0585 (14)	−0.0487 (16)	0.0319 (14)	−0.0243 (12)
C121	0.0901 (16)	0.0507 (13)	0.0466 (12)	−0.0340 (12)	0.0209 (11)	−0.0234 (10)
C131	0.0497 (11)	0.0394 (10)	0.0348 (9)	−0.0164 (9)	0.0027 (7)	−0.0135 (8)
C141	0.0727 (14)	0.0511 (13)	0.0382 (10)	−0.0291 (11)	0.0100 (9)	−0.0177 (9)
C151	0.0935 (17)	0.0609 (15)	0.0514 (13)	−0.0354 (13)	0.0156 (12)	−0.0322 (11)
C161	0.0457 (10)	0.0383 (10)	0.0327 (9)	−0.0102 (8)	0.0018 (7)	−0.0127 (7)
C171	0.0565 (12)	0.0533 (12)	0.0393 (10)	−0.0266 (10)	0.0077 (8)	−0.0193 (9)
C181	0.0577 (12)	0.0608 (13)	0.0387 (10)	−0.0273 (11)	0.0118 (9)	−0.0197 (9)
C191	0.0461 (10)	0.0417 (11)	0.0332 (9)	−0.0117 (9)	0.0035 (7)	−0.0150 (8)
C201	0.0589 (12)	0.0518 (12)	0.0447 (10)	−0.0260 (10)	0.0106 (9)	−0.0242 (9)
C211	0.0596 (12)	0.0540 (13)	0.0385 (10)	−0.0262 (10)	0.0141 (9)	−0.0203 (9)
C221	0.0434 (10)	0.0413 (11)	0.0357 (9)	−0.0094 (8)	0.0014 (7)	−0.0147 (8)
C231	0.0663 (13)	0.0595 (14)	0.0378 (10)	−0.0267 (12)	0.0091 (9)	−0.0187 (9)
C241	0.0608 (13)	0.0648 (14)	0.0392 (11)	−0.0121 (11)	0.0006 (9)	−0.0260 (10)
C251	0.0545 (12)	0.0518 (13)	0.0457 (11)	−0.0133 (10)	−0.0027 (9)	−0.0233 (9)

Geometric parameters (Å, º) top

N11—C51	1.326 (3)	C101—C131	1.492 (2)
N11—C11	1.333 (3)	C111—C121	1.381 (3)
N21—C61	1.341 (2)	C111—H111	0.97 (2)
N21—C101	1.345 (2)	C121—C131	1.380 (2)
N31—C151	1.326 (3)	C121—H121	0.95 (2)
N31—C111	1.329 (3)	C131—C141	1.382 (2)
N41—C241	1.325 (2)	C141—C151	1.370 (3)
N41—C231	1.332 (2)	C141—H141	0.95 (2)
N51—C251	1.331 (2)	C151—H151	0.96 (2)
N51—C221	1.344 (2)	C161—C171	1.391 (2)
C11—C21	1.382 (3)	C161—C211	1.392 (2)
C11—H11	0.96 (2)	C171—C181	1.384 (2)
C21—C31	1.380 (2)	C171—H171	0.981 (17)
C21—H21	0.972 (19)	C181—C191	1.390 (2)
C31—C41	1.383 (2)	C181—H181	0.96 (2)
C31—C61	1.491 (2)	C191—C201	1.391 (2)
C41—C51	1.381 (3)	C191—C221	1.481 (2)
C41—H41	0.944 (19)	C201—C211	1.380 (2)
C51—H51	0.97 (2)	C201—H201	0.992 (18)
C61—C71	1.390 (2)	C211—H211	0.988 (19)
C71—C81	1.393 (2)	C221—C231	1.389 (2)
C71—H71	0.942 (17)	C231—H231	0.97 (2)
C81—C91	1.392 (2)	C241—C251	1.380 (3)
C81—C161	1.486 (2)	C241—H241	0.96 (2)
C91—C101	1.387 (2)	C251—H251	0.994 (19)
C91—H91	0.948 (17)

C51—N11—C11	115.20 (18)	C111—C121—H121	118.4 (13)
C61—N21—C101	118.44 (14)	C141—C131—C121	116.17 (17)
C151—N31—C111	115.37 (18)	C141—C131—C101	120.74 (15)
C241—N41—C231	115.77 (17)	C121—C131—C101	123.09 (15)
C251—N51—C221	116.77 (16)	C151—C141—C131	120.41 (18)
N11—C11—C21	124.3 (2)	C151—C141—H141	121.0 (12)
N11—C11—H11	117.0 (13)	C131—C141—H141	118.6 (12)
C21—C11—H11	118.7 (13)	N31—C151—C141	124.11 (19)
C11—C21—C31	119.79 (19)	N31—C151—H151	118.5 (13)
C11—C21—H21	118.3 (12)	C141—C151—H151	117.4 (13)
C31—C21—H21	121.9 (12)	C171—C161—C211	117.29 (16)
C21—C31—C41	116.40 (16)	C171—C161—C81	122.57 (15)
C21—C31—C61	122.96 (16)	C211—C161—C81	120.11 (15)
C41—C31—C61	120.63 (16)	C181—C171—C161	121.29 (17)
C51—C41—C31	119.54 (19)	C181—C171—H171	119.1 (10)
C51—C41—H41	120.2 (12)	C161—C171—H171	119.6 (10)
C31—C41—H41	120.3 (12)	C171—C181—C191	121.15 (17)
N11—C51—C41	124.77 (19)	C171—C181—H181	119.8 (12)
N11—C51—H51	117.8 (13)	C191—C181—H181	119.0 (12)
C41—C51—H51	117.5 (13)	C201—C191—C181	117.61 (16)
N21—C61—C71	121.99 (15)	C201—C191—C221	119.30 (15)
N21—C61—C31	115.53 (14)	C181—C191—C221	123.09 (15)
C71—C61—C31	122.46 (15)	C211—C201—C191	121.08 (17)
C61—C71—C81	120.21 (16)	C211—C201—H201	121.0 (11)
C61—C71—H71	118.9 (10)	C191—C201—H201	117.9 (11)
C81—C71—H71	120.9 (10)	C201—C211—C161	121.55 (17)
C91—C81—C71	117.01 (15)	C201—C211—H211	118.7 (10)
C91—C81—C161	121.98 (15)	C161—C211—H211	119.7 (10)
C71—C81—C161	120.91 (15)	N51—C221—C231	119.99 (16)
C101—C91—C81	119.97 (15)	N51—C221—C191	117.12 (15)
C101—C91—H91	120.0 (10)	C231—C221—C191	122.89 (16)
C81—C91—H91	119.9 (10)	N41—C231—C221	123.26 (19)
N21—C101—C91	122.34 (15)	N41—C231—H231	116.1 (12)
N21—C101—C131	114.43 (14)	C221—C231—H231	120.6 (12)
C91—C101—C131	123.19 (15)	N41—C241—C251	122.10 (17)
N31—C111—C121	124.7 (2)	N41—C241—H241	119.5 (12)
N31—C111—H111	115.2 (14)	C251—C241—H241	118.3 (12)
C121—C111—H111	120.2 (14)	N51—C251—C241	122.11 (18)
C131—C121—C111	119.28 (18)	N51—C251—H251	115.9 (11)
C131—C121—H121	122.3 (13)	C241—C251—H251	122.0 (11)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C121—H121···N41ⁱ	0.95 (2)	2.56 (2)	3.483 (3)	164.6 (16)
C11—H11···N51ⁱⁱ	0.96 (2)	2.75 (2)	3.611 (3)	150.1 (17)
C251—H251···N11ⁱⁱ	0.99 (2)	2.73 (2)	3.623 (3)	150.1 (14)

Symmetry codes: (i) −x+2, −y+1, −z; (ii) −x+1, −y, −z+1.

catena-Poly[[bis(acetylacetonato-κ²O,O')zinc]-µ-4'-[4-(pyrazin-2-yl-κN⁴)phenyl]-4,2':6',4''-terpyridine-κN¹] (II) top

Crystal data top

[Zn(C₅H₇O₂)₂(C₂₅H₁₇N₅)]	Z = 2
M_r = 651.02	F(000) = 676
Triclinic, P1	D_x = 1.408 Mg m⁻³
a = 10.8329 (11) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.2168 (16) Å	Cell parameters from 1345 reflections
c = 14.259 (3) Å	θ = 4.0–27.7°
α = 65.938 (11)°	µ = 0.85 mm⁻¹
β = 88.829 (12)°	T = 294 K
γ = 76.828 (10)°	Prism, colourless
V = 1535.4 (4) Å³	0.24 × 0.12 × 0.08 mm

Data collection top

Oxford Diffraction Xcalibur Sapphire3 diffractometer	7056 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	4668 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.046
ω scans	θ_max = 29.5°, θ_min = 3.7°
Absorption correction: multi-scan (CrysAlis PRO; Oxford Diffraction, 2009)	h = −9→14
T_min = 0.82, T_max = 0.96	k = −14→15
13829 measured reflections	l = −18→19

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.124	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ²(F_o²) + (0.0383P)² + 0.0182P] where P = (F_o² + 2F_c²)/3
7056 reflections	(Δ/σ)_max = 0.002
486 parameters	Δρ_max = 0.43 e Å⁻³
0 restraints	Δρ_min = −0.41 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Zn1	0.29602 (3)	0.68896 (4)	0.63293 (2)	0.03012 (13)
N11	0.3400 (2)	0.7275 (2)	0.47304 (17)	0.0288 (6)
N21	0.3338 (2)	0.8635 (2)	0.08990 (17)	0.0303 (6)
N31	0.0345 (3)	1.0694 (3)	−0.2314 (2)	0.0451 (7)
N41	1.2480 (2)	0.6445 (3)	−0.19460 (18)	0.0336 (6)
N51	1.1917 (3)	0.5996 (3)	0.00756 (19)	0.0521 (9)
C11	0.2547 (3)	0.8051 (3)	0.3916 (2)	0.0345 (8)
H11	0.174 (3)	0.839 (3)	0.404 (2)	0.040 (9)*
C21	0.2816 (3)	0.8313 (3)	0.2913 (2)	0.0351 (8)
H21	0.221 (3)	0.887 (3)	0.236 (3)	0.063 (11)*
C31	0.4009 (3)	0.7764 (3)	0.2696 (2)	0.0287 (7)
C41	0.4890 (3)	0.6946 (3)	0.3541 (2)	0.0328 (8)
H41	0.565 (3)	0.650 (3)	0.349 (2)	0.034 (9)*
C51	0.4547 (3)	0.6745 (3)	0.4518 (2)	0.0328 (7)
H51	0.515 (3)	0.614 (3)	0.508 (2)	0.054 (10)*
C61	0.4326 (3)	0.8025 (3)	0.1619 (2)	0.0282 (7)
C71	0.5568 (3)	0.7672 (3)	0.1380 (2)	0.0339 (8)
H71	0.617 (3)	0.729 (3)	0.191 (2)	0.032 (8)*
C81	0.5842 (3)	0.7930 (3)	0.0371 (2)	0.0288 (7)
C91	0.4810 (3)	0.8539 (3)	−0.0362 (2)	0.0321 (7)
H91	0.496 (3)	0.865 (3)	−0.103 (2)	0.033 (8)*
C101	0.3591 (3)	0.8876 (3)	−0.0080 (2)	0.0289 (7)
C111	0.1416 (3)	0.9951 (4)	−0.2462 (3)	0.0431 (9)
H111	0.139 (3)	0.984 (3)	−0.308 (2)	0.034 (8)*
C121	0.2479 (3)	0.9373 (4)	−0.1777 (2)	0.0384 (8)
H121	0.317 (3)	0.886 (3)	−0.192 (2)	0.036 (9)*
C131	0.2474 (3)	0.9529 (3)	−0.0862 (2)	0.0290 (7)
C141	0.1366 (3)	1.0308 (3)	−0.0698 (2)	0.0343 (8)
H141	0.123 (3)	1.047 (3)	−0.008 (2)	0.050 (10)*
C151	0.0350 (3)	1.0862 (4)	−0.1441 (3)	0.0429 (9)
H151	−0.042 (3)	1.142 (3)	−0.131 (2)	0.064 (11)*
C161	0.7166 (3)	0.7585 (3)	0.0088 (2)	0.0304 (7)
C171	0.7493 (3)	0.8199 (3)	−0.0916 (2)	0.0371 (8)
H171	0.678 (3)	0.888 (3)	−0.145 (2)	0.035 (8)*
C181	0.8717 (3)	0.7894 (4)	−0.1173 (2)	0.0385 (8)
H181	0.891 (3)	0.834 (3)	−0.183 (2)	0.051 (10)*
C191	0.9681 (3)	0.6960 (3)	−0.0436 (2)	0.0318 (7)
C201	0.9362 (3)	0.6363 (3)	0.0569 (2)	0.0345 (8)
H201	1.000 (3)	0.573 (3)	0.112 (2)	0.039 (9)*
C211	0.8130 (3)	0.6658 (3)	0.0824 (2)	0.0335 (8)
H211	0.794 (3)	0.619 (3)	0.151 (2)	0.035 (8)*
C221	1.1004 (3)	0.6591 (3)	−0.0703 (2)	0.0316 (7)
C231	1.1300 (3)	0.6803 (3)	−0.1699 (2)	0.0318 (7)
H231	1.068 (3)	0.718 (3)	−0.222 (2)	0.049 (10)*
C241	1.3374 (4)	0.5852 (4)	−0.1168 (3)	0.0515 (11)
H241	1.421 (3)	0.561 (3)	−0.134 (2)	0.054 (10)*
C251	1.3087 (4)	0.5643 (5)	−0.0178 (3)	0.0677 (14)
H251	1.375 (4)	0.525 (4)	0.036 (3)	0.089 (14)*
O12	0.1114 (2)	0.7975 (2)	0.59152 (15)	0.0356 (5)
O22	0.2395 (2)	0.5172 (2)	0.65242 (15)	0.0365 (5)
C12	0.0170 (3)	0.7532 (4)	0.5826 (2)	0.0428 (9)
C22	0.0207 (4)	0.6212 (4)	0.6008 (3)	0.0512 (10)
H22	−0.049 (4)	0.600 (4)	0.598 (3)	0.070 (13)*
C32	0.1283 (3)	0.5127 (4)	0.6325 (2)	0.0406 (8)
C42	−0.1097 (4)	0.8563 (4)	0.5521 (3)	0.0720 (13)
H42A	−0.141705	0.868459	0.611626	0.108*
H42B	−0.169191	0.825221	0.524065	0.108*
H42C	−0.098442	0.940318	0.501149	0.108*
C52	0.1124 (5)	0.3762 (4)	0.6461 (3)	0.0787 (14)
H52A	0.146515	0.356666	0.589922	0.118*
H52B	0.023710	0.376549	0.647283	0.118*
H52C	0.156976	0.308807	0.709862	0.118*
O13	0.47735 (19)	0.5772 (2)	0.69137 (15)	0.0346 (5)
O23	0.3495 (2)	0.8566 (2)	0.62539 (15)	0.0396 (5)
C13	0.5719 (3)	0.6216 (4)	0.7003 (2)	0.0394 (8)
C23	0.5665 (4)	0.7540 (5)	0.6825 (3)	0.0527 (11)
H23	0.639 (4)	0.769 (4)	0.695 (3)	0.069 (13)*
C33	0.4603 (4)	0.8632 (4)	0.6452 (2)	0.0430 (9)
C43	0.6979 (3)	0.5196 (4)	0.7321 (3)	0.0634 (12)
H43A	0.688664	0.439652	0.789420	0.095*
H43B	0.759584	0.556254	0.751847	0.095*
H43C	0.725820	0.497848	0.675439	0.095*
C53	0.4759 (4)	1.0018 (4)	0.6259 (3)	0.0641 (12)
H53A	0.428018	1.066677	0.562725	0.096*
H53B	0.564167	1.002716	0.620713	0.096*
H53C	0.445306	1.023890	0.681838	0.096*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.0251 (2)	0.0348 (2)	0.0295 (2)	−0.00585 (16)	0.00554 (15)	−0.01321 (17)
N11	0.0275 (15)	0.0313 (15)	0.0261 (13)	−0.0039 (12)	0.0044 (11)	−0.0123 (12)
N21	0.0276 (14)	0.0376 (16)	0.0254 (13)	−0.0064 (12)	0.0054 (11)	−0.0135 (12)
N31	0.0353 (18)	0.055 (2)	0.0364 (15)	−0.0101 (15)	−0.0041 (13)	−0.0101 (15)
N41	0.0263 (15)	0.0405 (16)	0.0295 (13)	−0.0046 (12)	0.0064 (11)	−0.0120 (13)
N51	0.0279 (17)	0.088 (2)	0.0289 (14)	−0.0018 (16)	0.0024 (12)	−0.0194 (16)
C11	0.0243 (18)	0.045 (2)	0.0298 (16)	−0.0013 (16)	0.0061 (14)	−0.0148 (16)
C21	0.0252 (18)	0.047 (2)	0.0255 (16)	−0.0003 (16)	0.0031 (14)	−0.0120 (16)
C31	0.0282 (17)	0.0327 (18)	0.0241 (14)	−0.0053 (14)	0.0046 (13)	−0.0118 (14)
C41	0.0248 (18)	0.039 (2)	0.0284 (16)	0.0038 (15)	0.0039 (14)	−0.0145 (15)
C51	0.0277 (18)	0.0344 (19)	0.0271 (16)	0.0050 (15)	0.0009 (14)	−0.0101 (15)
C61	0.0263 (17)	0.0315 (18)	0.0249 (15)	−0.0059 (14)	0.0062 (13)	−0.0103 (14)
C71	0.0262 (18)	0.045 (2)	0.0226 (15)	0.0010 (15)	−0.0005 (13)	−0.0104 (15)
C81	0.0293 (18)	0.0296 (17)	0.0237 (14)	−0.0040 (14)	0.0064 (13)	−0.0092 (14)
C91	0.0278 (18)	0.043 (2)	0.0254 (15)	−0.0066 (15)	0.0087 (13)	−0.0155 (16)
C101	0.0296 (18)	0.0311 (17)	0.0264 (15)	−0.0065 (14)	0.0035 (13)	−0.0128 (14)
C111	0.045 (2)	0.057 (2)	0.0287 (17)	−0.0156 (19)	−0.0014 (16)	−0.0170 (18)
C121	0.038 (2)	0.048 (2)	0.0298 (17)	−0.0065 (17)	0.0050 (15)	−0.0191 (17)
C131	0.0256 (17)	0.0321 (18)	0.0260 (15)	−0.0077 (14)	0.0029 (13)	−0.0084 (14)
C141	0.0308 (19)	0.040 (2)	0.0319 (17)	−0.0112 (15)	0.0089 (14)	−0.0132 (16)
C151	0.027 (2)	0.051 (2)	0.044 (2)	−0.0024 (17)	0.0064 (16)	−0.0169 (19)
C161	0.0256 (17)	0.0381 (19)	0.0268 (15)	−0.0039 (14)	0.0083 (13)	−0.0150 (15)
C171	0.0267 (18)	0.049 (2)	0.0253 (16)	0.0002 (16)	0.0039 (14)	−0.0103 (16)
C181	0.034 (2)	0.048 (2)	0.0220 (16)	−0.0063 (17)	0.0086 (14)	−0.0055 (17)
C191	0.0267 (18)	0.040 (2)	0.0264 (15)	−0.0053 (15)	0.0047 (13)	−0.0129 (15)
C201	0.0315 (19)	0.039 (2)	0.0263 (16)	−0.0016 (16)	0.0003 (14)	−0.0107 (16)
C211	0.034 (2)	0.037 (2)	0.0219 (15)	−0.0027 (15)	0.0067 (14)	−0.0070 (15)
C221	0.0222 (17)	0.041 (2)	0.0289 (16)	−0.0033 (14)	0.0052 (13)	−0.0148 (15)
C231	0.0287 (19)	0.0366 (19)	0.0283 (16)	−0.0041 (15)	0.0050 (14)	−0.0136 (16)
C241	0.028 (2)	0.081 (3)	0.0328 (18)	0.001 (2)	0.0043 (16)	−0.018 (2)
C251	0.026 (2)	0.120 (4)	0.0331 (19)	0.006 (2)	−0.0042 (17)	−0.021 (2)
O12	0.0295 (13)	0.0397 (13)	0.0338 (12)	−0.0039 (10)	0.0039 (10)	−0.0140 (11)
O22	0.0345 (13)	0.0332 (13)	0.0395 (12)	−0.0075 (10)	0.0024 (10)	−0.0129 (11)
C12	0.030 (2)	0.059 (3)	0.0254 (16)	−0.0046 (18)	0.0008 (14)	−0.0062 (18)
C22	0.033 (2)	0.065 (3)	0.053 (2)	−0.020 (2)	−0.0033 (18)	−0.018 (2)
C32	0.046 (2)	0.049 (2)	0.0265 (16)	−0.0213 (19)	0.0001 (15)	−0.0096 (17)
C42	0.034 (2)	0.081 (3)	0.072 (3)	0.004 (2)	0.000 (2)	−0.012 (2)
C52	0.105 (4)	0.063 (3)	0.073 (3)	−0.045 (3)	−0.013 (3)	−0.019 (3)
O13	0.0265 (12)	0.0437 (14)	0.0341 (11)	−0.0070 (10)	0.0044 (9)	−0.0174 (11)
O23	0.0416 (15)	0.0392 (14)	0.0443 (13)	−0.0139 (11)	0.0090 (11)	−0.0214 (12)
C13	0.032 (2)	0.061 (2)	0.0268 (16)	−0.0130 (18)	0.0077 (14)	−0.0187 (18)
C23	0.035 (2)	0.077 (3)	0.059 (2)	−0.027 (2)	0.0078 (19)	−0.034 (2)
C33	0.058 (3)	0.054 (2)	0.0309 (17)	−0.031 (2)	0.0178 (17)	−0.0234 (18)
C43	0.030 (2)	0.087 (3)	0.067 (3)	−0.006 (2)	−0.0017 (19)	−0.030 (2)
C53	0.082 (3)	0.065 (3)	0.067 (3)	−0.046 (2)	0.023 (2)	−0.035 (2)

Geometric parameters (Å, º) top

Zn1—O12	2.046 (2)	C161—C211	1.391 (4)
Zn1—O23	2.052 (2)	C171—C181	1.374 (4)
Zn1—O13	2.054 (2)	C171—H171	1.02 (3)
Zn1—O22	2.064 (2)	C181—C191	1.394 (4)
Zn1—N11	2.204 (2)	C181—H181	0.91 (3)
Zn1—N41ⁱ	2.374 (2)	C191—C201	1.387 (4)
N11—C51	1.335 (4)	C191—C221	1.485 (4)
N11—C11	1.347 (4)	C201—C211	1.378 (4)
N21—C61	1.343 (3)	C201—H201	0.97 (3)
N21—C101	1.343 (3)	C211—H211	0.94 (3)
N31—C151	1.333 (4)	C221—C231	1.386 (4)
N31—C111	1.333 (4)	C231—H231	0.91 (3)
N41—C241	1.327 (4)	C241—C251	1.374 (5)
N41—C231	1.335 (4)	C241—H241	0.94 (3)
N51—C251	1.328 (4)	C251—H251	0.94 (4)
N51—C221	1.340 (4)	O12—C12	1.264 (4)
C11—C21	1.376 (4)	O22—C32	1.261 (4)
C11—H11	0.91 (3)	C12—C22	1.386 (5)
C21—C31	1.386 (4)	C12—C42	1.517 (5)
C21—H21	0.94 (3)	C22—C32	1.404 (5)
C31—C41	1.397 (4)	C22—H22	0.85 (4)
C31—C61	1.490 (4)	C32—C52	1.512 (5)
C41—C51	1.376 (4)	C42—H42A	0.9600
C41—H41	0.88 (3)	C42—H42B	0.9600
C51—H51	0.95 (3)	C42—H42C	0.9600
C61—C71	1.390 (4)	C52—H52A	0.9600
C71—C81	1.388 (4)	C52—H52B	0.9600
C71—H71	0.90 (3)	C52—H52C	0.9600
C81—C91	1.389 (4)	O13—C13	1.266 (4)
C81—C161	1.490 (4)	O23—C33	1.263 (4)
C91—C101	1.387 (4)	C13—C23	1.388 (5)
C91—H91	0.93 (3)	C13—C43	1.507 (5)
C101—C131	1.493 (4)	C23—C33	1.400 (5)
C111—C121	1.374 (4)	C23—H23	0.88 (4)
C111—H111	0.95 (3)	C33—C53	1.513 (5)
C121—C131	1.386 (4)	C43—H43A	0.9600
C121—H121	0.91 (3)	C43—H43B	0.9600
C131—C141	1.390 (4)	C43—H43C	0.9600
C141—C151	1.385 (4)	C53—H53A	0.9600
C141—H141	0.97 (3)	C53—H53B	0.9600
C151—H151	0.99 (4)	C53—H53C	0.9600
C161—C171	1.391 (4)

O12—Zn1—O23	90.15 (9)	C181—C171—H171	122.1 (16)
O12—Zn1—O13	173.47 (7)	C161—C171—H171	116.5 (16)
O23—Zn1—O13	89.10 (9)	C171—C181—C191	121.1 (3)
O12—Zn1—O22	89.73 (9)	C171—C181—H181	120 (2)
O23—Zn1—O22	175.50 (8)	C191—C181—H181	119 (2)
O13—Zn1—O22	90.51 (8)	C201—C191—C181	117.6 (3)
O12—Zn1—N11	93.75 (8)	C201—C191—C221	120.4 (3)
O23—Zn1—N11	92.53 (9)	C181—C191—C221	122.0 (3)
O13—Zn1—N11	92.77 (8)	C211—C201—C191	121.2 (3)
O22—Zn1—N11	91.97 (8)	C211—C201—H201	117.2 (18)
O12—Zn1—N41ⁱ	86.32 (8)	C191—C201—H201	121.6 (18)
O23—Zn1—N41ⁱ	88.29 (9)	C201—C211—C161	121.3 (3)
O13—Zn1—N41ⁱ	87.17 (8)	C201—C211—H211	119.0 (18)
O22—Zn1—N41ⁱ	87.22 (9)	C161—C211—H211	119.7 (18)
N11—Zn1—N41ⁱ	179.18 (9)	N51—C221—C231	120.4 (3)
C51—N11—C11	116.1 (3)	N51—C221—C191	117.0 (3)
C51—N11—Zn1	121.14 (19)	C231—C221—C191	122.6 (3)
C11—N11—Zn1	122.7 (2)	N41—C231—C221	123.2 (3)
C61—N21—C101	117.2 (3)	N41—C231—H231	116 (2)
C151—N31—C111	115.8 (3)	C221—C231—H231	121 (2)
C241—N41—C231	115.7 (3)	N41—C241—C251	121.3 (3)
C241—N41—Zn1ⁱⁱ	122.0 (2)	N41—C241—H241	116 (2)
C231—N41—Zn1ⁱⁱ	122.26 (19)	C251—C241—H241	122 (2)
C251—N51—C221	115.8 (3)	N51—C251—C241	123.5 (3)
N11—C11—C21	123.2 (3)	N51—C251—H251	117 (3)
N11—C11—H11	118.3 (19)	C241—C251—H251	119 (3)
C21—C11—H11	118.4 (19)	C12—O12—Zn1	126.3 (2)
C11—C21—C31	120.4 (3)	C32—O22—Zn1	125.4 (2)
C11—C21—H21	121 (2)	O12—C12—C22	125.6 (3)
C31—C21—H21	118 (2)	O12—C12—C42	115.0 (3)
C21—C31—C41	116.4 (3)	C22—C12—C42	119.3 (3)
C21—C31—C61	121.6 (3)	C12—C22—C32	126.9 (3)
C41—C31—C61	122.0 (3)	C12—C22—H22	119 (3)
C51—C41—C31	119.5 (3)	C32—C22—H22	114 (3)
C51—C41—H41	116.9 (19)	O22—C32—C22	125.9 (3)
C31—C41—H41	123.5 (18)	O22—C32—C52	115.5 (3)
N11—C51—C41	124.3 (3)	C22—C32—C52	118.6 (3)
N11—C51—H51	118 (2)	C12—C42—H42A	109.5
C41—C51—H51	117 (2)	C12—C42—H42B	109.5
N21—C61—C71	122.6 (3)	H42A—C42—H42B	109.5
N21—C61—C31	115.7 (3)	C12—C42—H42C	109.5
C71—C61—C31	121.7 (3)	H42A—C42—H42C	109.5
C61—C71—C81	120.8 (3)	H42B—C42—H42C	109.5
C61—C71—H71	116.3 (18)	C32—C52—H52A	109.5
C81—C71—H71	122.9 (18)	C32—C52—H52B	109.5
C91—C81—C71	116.0 (3)	H52A—C52—H52B	109.5
C91—C81—C161	121.8 (3)	C32—C52—H52C	109.5
C71—C81—C161	122.1 (3)	H52A—C52—H52C	109.5
C81—C91—C101	120.6 (3)	H52B—C52—H52C	109.5
C81—C91—H91	117.7 (17)	C13—O13—Zn1	126.6 (2)
C101—C91—H91	121.5 (17)	C33—O23—Zn1	126.5 (2)
N21—C101—C91	122.8 (3)	O13—C13—C23	125.0 (3)
N21—C101—C131	116.1 (3)	O13—C13—C43	115.4 (3)
C91—C101—C131	121.1 (3)	C23—C13—C43	119.5 (3)
N31—C111—C121	123.9 (3)	C13—C23—C33	127.1 (3)
N31—C111—H111	114.6 (17)	C13—C23—H23	115 (3)
C121—C111—H111	121.5 (18)	C33—C23—H23	118 (3)
C111—C121—C131	120.1 (3)	O23—C33—C23	125.2 (3)
C111—C121—H121	119.4 (18)	O23—C33—C53	115.8 (3)
C131—C121—H121	120.5 (18)	C23—C33—C53	118.9 (3)
C121—C131—C141	116.7 (3)	C13—C43—H43A	109.5
C121—C131—C101	121.9 (3)	C13—C43—H43B	109.5
C141—C131—C101	121.5 (3)	H43A—C43—H43B	109.5
C151—C141—C131	118.8 (3)	C13—C43—H43C	109.5
C151—C141—H141	116.4 (19)	H43A—C43—H43C	109.5
C131—C141—H141	124.7 (19)	H43B—C43—H43C	109.5
N31—C151—C141	124.6 (3)	C33—C53—H53A	109.5
N31—C151—H151	118.1 (19)	C33—C53—H53B	109.5
C141—C151—H151	117 (2)	H53A—C53—H53B	109.5
C171—C161—C211	117.4 (3)	C33—C53—H53C	109.5
C171—C161—C81	121.5 (3)	H53A—C53—H53C	109.5
C211—C161—C81	121.1 (3)	H53B—C53—H53C	109.5
C181—C171—C161	121.4 (3)

Symmetry codes: (i) x−1, y, z+1; (ii) x+1, y, z−1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C11—H11···O12	0.91 (3)	2.63 (3)	3.198 (4)	121 (2)
C21—H21···N31ⁱⁱⁱ	0.94 (3)	2.69 (4)	3.362 (4)	129 (3)
C41—H41···O22^iv	0.88 (3)	2.49 (3)	3.359 (4)	168 (3)
C51—H51···O13	0.95 (3)	2.52 (3)	3.129 (4)	122 (3)
C231—H231···O12ⁱⁱ	0.91 (3)	2.50 (3)	3.098 (4)	124 (3)
C241—H241···O13ⁱⁱ	0.94 (3)	2.50 (3)	3.124 (4)	124 (2)

Symmetry codes: (ii) x+1, y, z−1; (iii) −x, −y+2, −z; (iv) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, °) for (I) and (II) top

Structure	Code	D—H···A	D—H	H···A	D···A	D—H···A
(I)	#11	C121—H121···N41ⁱ	0.95 (2)	2.56 (2)	3.483 (3)	164.6 (16)
	$12	C11—H11···N51ⁱⁱ	0.96 (2)	2.75 (2)	3.611 (3)	150.1 (17)
	$13	C251—H251···N11 ⁱⁱ	0.99 (2)	2.73 (2)	3.623 (3)	150.1 (14)

(II)	#21	C11—H11···O12	0.91 (3)	2.63 (3)	3.198 (4)	121 (2)
	#22	C21—H21···N31ⁱ	0.94 (3)	2.69 (4)	3.365 (4)	129 (3)
	#23	C41—H41···O22ⁱⁱ	0.88 (3)	2.49 (3)	3.356 (4)	168 (3)
	#24	C51—H51···O13	0.95 (3)	2.52 (3)	3.130 (3)	122 (3)
	#25	C231—H231···O12ⁱⁱⁱ	0.91 (3)	2.50 (3)	3.097 (3)	124 (3)
	#26	C241—H241···O13ⁱⁱⁱ	0.94 (3)	2.50 (3)	3.122 (4)	124 (2)

Symmetry codes for (I): (i) -x+2, -y+1, -z; (ii) -x+1, -y, -z+1. Symmetry codes for (II): (i) -x, -y+2, -z; (ii) -x+1, -y+1, -z+1; (iii) x+1, y, z-1; (iv) -x, -y+2, -z+1.

π–π contacts in (I) and (II) top

Structure	Code	Cg···Cg	ccd (Å)	da (°)	ipd (Å)
(I)	#31	Cg1···Cg5ⁱⁱⁱ	3.8241 (12)	6.43 (10)	3.43 (4)
	#32	Cg1···Cg4^iv	4.3175 (12)	19.35 (10)	3.7 (3)
	#33	Cg2···Cg2^iv	3.6662 (10)	0.0	3.50 (1)
	#34	Cg2···Cg5ⁱⁱⁱ	4.5254 (10)	13.25 (9)	3.43 (2)
	#35	Cg3···Cg4^v	4.1279 (12)	28.72 (10)	3.8 (3)
	#36	Cg5···Cg5^vi	3.7971 (11)	0.0	3.23 (1)

(II)
	#41	Cg2···Cg2^v	3.854 (2)	0.0	3.630 (1)
	#42	Cg3···Cg5^vi	3.964 (2)	24.02 (18)	3.42 (28)
	#43	Cg4···Cg5^vii	3.800 (2)	20.00 (18)	3.42 (26)

Ring codes are as in Fig. 1 ccd is the centre-to-centre distance, da is the dihedral angle between rings and ipd is the interplanar distance or (mean) distance from one plane to the neighbouring centroid. For details, see Janiak (2000).

Symmetry codes for (I): (iii) x, y, z+1; (iv) -x+1, -y+1, -z+1; (v) -x+2, -y+1, -z+1; (vi) -x+2, -y, -z. Symmetry codes for (II): (v) -x+1, -y+2, -z; (vi) x-1, y, z; (vii) -x+2, -y+1, -z.

Ring codes are as in Fig. 4. ccd is the centre-to-centre distance, da is the dihedral angle between rings and ipd is the interplanar distance or (mean) distance from one plane to the neighbouring centroid. For details, see Janiak (2000).

Hirshfeld contact surfaces and ERs for (I). The first column corresponds to `interior' atoms and the remaining columns to `exterior' atoms. top

	C	N	H
Surface interior (%)	45.83	11.94	42.23
Surface exterior (%)	42.18	11.55	46.27

Enrichment ratios (reciprocal contacts merged(
C	1.20
N	0.63	0.36
H	0.90	1.54	0.95

Hirshfeld contact surfaces and ERs for (II) computed around the two acac^- anions, the L2 ligand and the Zn^II cation. The first column corresponds to `interior' atoms and the remaining columns to `exterior' atoms. top

	H	C	N	O	Zn
Surface interior (%)	46.61	34.47	6.53	6.83	5.56
Surface exterior (%)	46.00	32.54	5.76	7.32	8.38

Equiprobable contacts (%)
H	21.44
C	31.02	11.22
N	5.69	4.11	0.38
O	6.55	4.75	0.87	0.50
Zn	6.46	4.70	0.87	0.98	0.47

Enrichment ratios
H	1.09
C	1.10	1.20
N	1.02	0.64	0.14
O	0.83	0.24	0.10	0.00
Zn	0.09	0.46	4.25	7.66	0.00

(%) Zn contacts, surface exterior	0.88	6.37	28.11	64.64	0.00

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Structural characterization of a hybrid terpyridine–pyrazine ligand and its one-dimensional ZnII coordination polymer: a computational approach to conventional and nonconventional inter­molecular inter­actions

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Structural characterization of a hybrid terpyridine–pyrazine ligand and its one-dimensional Zn^II coordination polymer: a computational approach to conventional and nonconventional intermolecular interactions